3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene

C9H10F4O — CID 162553515

IUPAC3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=CC(F)=CC(OC(F)(F)F)C1C
InChIInChI=1S/C9H10F4O/c1-5-3-7(10)4-8(6(5)2)14-9(11,12)13/h3-4,6,8H,1-2H3
InChIKeyKGSMMHXTWUFZSI-UHFFFAOYSA-N
MW210.17 g/mol
LogP3.34
Rot. Bonds1

About 3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene

3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 162553515) has the molecular formula C9H10F4O and a molecular weight of 210.17 g/mol. Its IUPAC name is 3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID162553515
Molecular FormulaC9H10F4O
Molecular Weight210.17 g/mol
Exact Mass210.07
IUPAC Name3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=CC(F)=CC(OC(F)(F)F)C1C
InChIInChI=1S/C9H10F4O/c1-5-3-7(10)4-8(6(5)2)14-9(11,12)13/h3-4,6,8H,1-2H3
InChIKeyKGSMMHXTWUFZSI-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.17
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Methyl-2-(2,2,2-trifluoro-1-methoxyethyl)cyclohexa-1,3-diene
CID 68215925
5-Fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70299536
2-Propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70831056
6-Fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 88986443
2-Methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 88986472
5-Methyl-6-(trifluoromethoxy)cyclohexa-1,3-diene
CID 89210920
3-[(1R)-1-methoxyethyl]-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 89293971
5-(Difluoromethoxy)-1-methylcyclohexa-1,3-diene
CID 89337031
(5R)-2-[(1R)-4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorocyclohexa-2,4-dien-1-yl]-1,3-difluoro-5-(fluoromethoxy)cyclohexa-1,3-diene
CID 90179738
6,6-Difluoro-2,3,4,5-tetramethyl-2,3-dihydropyran
CID 118643064
1-Methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123682570
1-Fluoro-5-methoxy-2-propan-2-ylcyclohexa-1,3-diene
CID 123848972

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene (CID 162553515) is 3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene is CC1=CC(F)=CC(OC(F)(F)F)C1C.
What is the InChIKey of 3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is KGSMMHXTWUFZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4O/c1-5-3-7(10)4-8(6(5)2)14-9(11,12)13/h3-4,6,8H,1-2H3.
What are the key properties of 3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 210.17 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,6-dimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 162553515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).